{"title":"低能电子与柠檬酸的相互作用:基于局部复电位的时变波包研究","authors":"Shubham Kumar, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma","doi":"10.1007/s12039-023-02200-2","DOIUrl":null,"url":null,"abstract":"<div><p>The resonant low-energy electron (LEE) induced scattering off biomolecules is proposed to undergo dissociative electron attachment (DEA) as one of the favoured pathways. In the current work, we have considered the citric acid molecule due to its biological relevance in the Krebs cycle, in which LEEs may affect and lead to metabolic dysfunction. To investigate the DEA pathway of citric acid, we implemented the local complex potential-based time-dependent wavepacket (LCP-TDWP) approach. From our calculation, we observed that the vertical attachment energy (VAE) of the citric acid system is found to be −1.17 eV, and the electron attaches itself to the 2-carboxylic acid group to form a transient negative ion (TNI) which further dissociates into a free radical and a radical anion. The lifetime for the TNI is around 1000 fs, with a maximum cross-section seen at 1.09 eV.</p><h3>Graphical abstract</h3><p>The interaction of low-energy electrons with citric acid can lead to dissociative electron attachment (DEA). In the current work, we used the local complex potential-based time-dependent wave packet (LCP-TDWP) approach to investigate DEA to citric acid. The time evolution of the probability density suggests the possibility of a boomerang model. </p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2023-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12039-023-02200-2.pdf","citationCount":"0","resultStr":"{\"title\":\"Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study\",\"authors\":\"Shubham Kumar, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma\",\"doi\":\"10.1007/s12039-023-02200-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The resonant low-energy electron (LEE) induced scattering off biomolecules is proposed to undergo dissociative electron attachment (DEA) as one of the favoured pathways. In the current work, we have considered the citric acid molecule due to its biological relevance in the Krebs cycle, in which LEEs may affect and lead to metabolic dysfunction. To investigate the DEA pathway of citric acid, we implemented the local complex potential-based time-dependent wavepacket (LCP-TDWP) approach. From our calculation, we observed that the vertical attachment energy (VAE) of the citric acid system is found to be −1.17 eV, and the electron attaches itself to the 2-carboxylic acid group to form a transient negative ion (TNI) which further dissociates into a free radical and a radical anion. The lifetime for the TNI is around 1000 fs, with a maximum cross-section seen at 1.09 eV.</p><h3>Graphical abstract</h3><p>The interaction of low-energy electrons with citric acid can lead to dissociative electron attachment (DEA). In the current work, we used the local complex potential-based time-dependent wave packet (LCP-TDWP) approach to investigate DEA to citric acid. The time evolution of the probability density suggests the possibility of a boomerang model. </p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":616,\"journal\":{\"name\":\"Journal of Chemical Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2023-08-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s12039-023-02200-2.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Sciences\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12039-023-02200-2\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Sciences","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s12039-023-02200-2","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study
The resonant low-energy electron (LEE) induced scattering off biomolecules is proposed to undergo dissociative electron attachment (DEA) as one of the favoured pathways. In the current work, we have considered the citric acid molecule due to its biological relevance in the Krebs cycle, in which LEEs may affect and lead to metabolic dysfunction. To investigate the DEA pathway of citric acid, we implemented the local complex potential-based time-dependent wavepacket (LCP-TDWP) approach. From our calculation, we observed that the vertical attachment energy (VAE) of the citric acid system is found to be −1.17 eV, and the electron attaches itself to the 2-carboxylic acid group to form a transient negative ion (TNI) which further dissociates into a free radical and a radical anion. The lifetime for the TNI is around 1000 fs, with a maximum cross-section seen at 1.09 eV.
Graphical abstract
The interaction of low-energy electrons with citric acid can lead to dissociative electron attachment (DEA). In the current work, we used the local complex potential-based time-dependent wave packet (LCP-TDWP) approach to investigate DEA to citric acid. The time evolution of the probability density suggests the possibility of a boomerang model.
期刊介绍:
Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.